The
IUPAC International Chemical Identifier:
InChl  A New Standard
for Molecular Informatics

by
Alan McNaught

The
emergence of computerized information-handling systems has
had an enormous impact on chemistry and chemists. The ease
with which chemical information can be shuttled around the
world is phenomenal. Nevertheless,we are only just beginning
to exploit the huge potential of the computer for sharing
and processing such information. A major stumbling block has
been the lack of agreement on standard ways of structuring
and encoding molecular information (i.e., chemical structures
and properties). Progress in this area has been disappointingly
slow. Although work towards a standard format for chemical
structure files has been discussed extensively during the
past decade, it has been inhibited by various technical and
political factors. However, the widespread availability of
the Internet and IUPACs increasing interest in these
problems have now helped create an environment where progress
can be made.

The
Southampton group has recently published several papers that
make use of the IUPAC International Chemical Identifier (InChI).
The InChI came along at a very convenient time for this groups
research and became a key part of its e-Science Project1on computers to support the undertaking
of chemical research2and new methodologies for dissemination
of that research; bringing the Semantic Web or Web2.0 to the
chemistry laboratory.